
 beta-NFA conjugate 3

100105  0  0  0  0  0  0  0  0999 V2000
    0.0049    2.0114   -1.1833 C   0  0  0  0  0
    1.4309    2.0816   -1.2335 O   0  0  0  0  0
    2.0293    2.1025   -0.0075 C   0  0  0  0  0
    1.4301    2.0533    1.0570 O   0  0  0  0  0
    3.5289    2.1911   -0.1850 C   0  0  0  0  0
    4.3411    2.3378    1.1034 C   0  0  0  0  0
    4.0384    3.6659    1.7942 C   0  0  0  0  0
    4.7155    4.6675    1.5676 O   0  0  0  0  0
    2.9440    3.6677    2.6187 N   0  0  0  0  0
    2.4216    4.8269    3.3359 C   0  0  0  0  0
    3.4429    5.3766    4.3648 C   0  0  0  0  0
    3.0709    6.7284    5.0265 C   0  0  0  0  0
    1.6372    7.1475    4.6894 C   0  0  0  0  0
    1.1077    8.5260    5.2005 C   0  0  0  0  0
   -0.4197    8.7430    4.7932 C   0  0  0  0  0
   -0.8993    7.9434    3.5982 C   0  0  0  0  0
    0.0292    7.1883    2.9035 C   0  0  0  0  0
    1.4901    7.1961    3.1560 C   0  0  0  0  0
    1.8948    5.9239    2.3842 C   0  0  0  0  0
    0.7461    5.4439    1.5963 O   0  0  0  0  0
   -0.3099    6.2169    1.9930 C   0  0  0  0  0
   -1.6266    6.0510    1.6398 C   0  0  0  0  0
   -2.5973    6.8533    2.2373 C   0  0  0  0  0
   -2.2381    7.7903    3.2335 C   0  0  0  0  0
   -1.9942    5.0907    0.7451 O   0  0  0  0  0
    2.0751    8.4785    2.5095 C   0  0  0  0  0
    2.6037    9.5250    3.4944 C   0  0  0  0  0
    1.8509    9.7159    4.7361 N   0  0  0  0  0
    2.6960   10.2830    5.7985 C   0  0  0  0  0
    3.0018   11.7296    5.5421 C   0  0  0  0  0
    4.2930   12.3115    6.0673 C   0  0  0  0  0
    4.0719   12.2018    4.5866 C   0  0  0  0  0
    0.8623    6.1090    5.3394 O   0  0  0  0  0
    4.1628    0.8879    2.2262 S   0  0  0  0  0
    5.3229    1.3750    3.5733 C   0  0  0  0  0
    5.4334    0.2955    4.6647 C   0  0  0  0  0
    6.2489   -0.9177    4.1616 C   0  0  0  0  0
    7.3947   -1.1457    4.5505 O   0  0  0  0  0
    5.6083   -1.7014    3.2330 N   0  0  0  0  0
    6.2255   -2.8695    2.6325 C   0  0  0  0  0
    6.0689   -4.1590    3.4245 C   0  0  0  0  0
    6.4295   -5.2647    3.0471 O   0  0  0  0  0
    5.4982   -4.0145    4.6385 O   0  0  0  0  0
    6.1150    0.7870    5.8655 N   0  0  0  0  0
    5.4945    1.6069    6.7787 C   0  0  0  0  0
    4.4177    2.1541    6.5613 O   0  0  0  0  0
    6.3049    1.8071    8.0477 C   0  0  0  0  0
    5.5283    2.4805    9.1799 C   0  0  0  0  0
    4.5978    1.5352    9.9576 C   0  0  0  0  0
    3.9504    2.3253   11.1044 C   0  0  0  0  0
    4.5220    2.7348   12.1027 O   0  0  0  0  0
    2.6416    2.5945   10.9179 O   0  0  0  0  0
    3.5831    0.9009    9.0911 N   0  0  0  0  0
   -0.3657    1.8830   -2.2039 H   0  0  0  0  0
   -0.4012    2.9433   -0.7808 H   0  0  0  0  0
   -0.3255    1.1553   -0.5846 H   0  0  0  0  0
    3.7247    3.0639   -0.8214 H   0  0  0  0  0
    3.8565    1.2966   -0.7286 H   0  0  0  0  0
    5.4024    2.3617    0.8277 H   0  0  0  0  0
    2.3217    2.8585    2.5554 H   0  0  0  0  0
    1.5700    4.4019    3.8781 H   0  0  0  0  0
    4.4312    5.4951    3.9055 H   0  0  0  0  0
    3.5839    4.6213    5.1496 H   0  0  0  0  0
    3.8116    7.4691    4.7195 H   0  0  0  0  0
    3.1867    6.6223    6.1134 H   0  0  0  0  0
    1.0984    8.4938    6.2986 H   0  0  0  0  0
   -1.0272    8.4306    5.6548 H   0  0  0  0  0
   -0.6359    9.8064    4.6303 H   0  0  0  0  0
    2.6693    6.1503    1.6450 H   0  0  0  0  0
   -3.6416    6.7240    1.9680 H   0  0  0  0  0
   -3.0168    8.3563    3.7373 H   0  0  0  0  0
   -1.1673    4.6293    0.5192 H   0  0  0  0  0
    2.9153    8.2253    1.8512 H   0  0  0  0  0
    1.3368    8.9635    1.8549 H   0  0  0  0  0
    3.6484    9.2711    3.7074 H   0  0  0  0  0
    2.6414   10.4822    2.9596 H   0  0  0  0  0
    3.6069    9.6898    5.9430 H   0  0  0  0  0
    2.1600   10.2639    6.7567 H   0  0  0  0  0
    2.1076   12.3418    5.6288 H   0  0  0  0  0
    5.0285   11.6487    6.5073 H   0  0  0  0  0
    4.2640   13.2987    6.5135 H   0  0  0  0  0
    3.8742   13.1120    4.0309 H   0  0  0  0  0
    4.6604   11.4744    4.0443 H   0  0  0  0  0
   -0.0742    6.1737    5.0856 H   0  0  0  0  0
    4.9621    2.3098    4.0108 H   0  0  0  0  0
    6.3065    1.5691    3.1305 H   0  0  0  0  0
    4.4416   -0.0503    4.9817 H   0  0  0  0  0
    4.6410   -1.4945    3.0070 H   0  0  0  0  0
    7.2947   -2.6799    2.4975 H   0  0  0  0  0
    5.7462   -3.0093    1.6592 H   0  0  0  0  0
    5.5523   -4.9104    5.0351 H   0  0  0  0  0
    6.9723    0.3036    6.1225 H   0  0  0  0  0
    7.1532    2.4483    7.7766 H   0  0  0  0  0
    6.7083    0.8451    8.3834 H   0  0  0  0  0
    4.9608    3.3395    8.8000 H   0  0  0  0  0
    6.2585    2.8953    9.8872 H   0  0  0  0  0
    5.1723    0.7266   10.4227 H   0  0  0  0  0
    2.3998    3.1398   11.6950 H   0  0  0  0  0
    3.2913    1.5780    8.3760 H   0  0  0  0  0
    2.7369    0.7514    9.6473 H   0  0  0  0  0
  1  2  1  0  0  0
  1 54  1  0  0  0
  1 55  1  0  0  0
  1 56  1  0  0  0
  2  3  1  0  0  0
  3  5  1  0  0  0
  3  4  2  0  0  0
  5  6  1  0  0  0
  5 57  1  0  0  0
  5 58  1  0  0  0
  6 34  1  0  0  0
  6  7  1  0  0  0
  6 59  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 10  1  0  0  0
  9 60  1  0  0  0
 10 11  1  0  0  0
 10 19  1  0  0  0
 10 61  1  0  0  0
 11 12  1  0  0  0
 11 62  1  0  0  0
 11 63  1  0  0  0
 12 13  1  0  0  0
 12 64  1  0  0  0
 12 65  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 33  1  0  0  0
 14 28  1  0  0  0
 14 15  1  0  0  0
 14 66  1  0  0  0
 15 16  1  0  0  0
 15 67  1  0  0  0
 15 68  1  0  0  0
 16 24  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 17 21  1  0  0  0
 18 26  1  0  0  0
 18 19  1  0  0  0
 19 20  1  0  0  0
 19 69  1  0  0  0
 20 21  1  0  0  0
 21 22  2  0  0  0
 22 23  1  0  0  0
 22 25  1  0  0  0
 23 24  2  0  0  0
 23 70  1  0  0  0
 24 71  1  0  0  0
 25 72  1  0  0  0
 26 27  1  0  0  0
 26 73  1  0  0  0
 26 74  1  0  0  0
 27 28  1  0  0  0
 27 75  1  0  0  0
 27 76  1  0  0  0
 28 29  1  0  0  0
 29 30  1  0  0  0
 29 77  1  0  0  0
 29 78  1  0  0  0
 30 32  1  0  0  0
 30 31  1  0  0  0
 30 79  1  0  0  0
 31 32  1  0  0  0
 31 80  1  0  0  0
 31 81  1  0  0  0
 32 82  1  0  0  0
 32 83  1  0  0  0
 33 84  1  0  0  0
 34 35  1  0  0  0
 35 36  1  0  0  0
 35 85  1  0  0  0
 35 86  1  0  0  0
 36 44  1  0  0  0
 36 37  1  0  0  0
 36 87  1  0  0  0
 37 39  1  0  0  0
 37 38  2  0  0  0
 39 40  1  0  0  0
 39 88  1  0  0  0
 40 41  1  0  0  0
 40 89  1  0  0  0
 40 90  1  0  0  0
 41 43  1  0  0  0
 41 42  2  0  0  0
 43 91  1  0  0  0
 44 45  1  0  0  0
 44 92  1  0  0  0
 45 47  1  0  0  0
 45 46  2  0  0  0
 47 48  1  0  0  0
 47 93  1  0  0  0
 47 94  1  0  0  0
 48 49  1  0  0  0
 48 95  1  0  0  0
 48 96  1  0  0  0
 49 53  1  0  0  0
 49 50  1  0  0  0
 49 97  1  0  0  0
 50 52  1  0  0  0
 50 51  2  0  0  0
 52 98  1  0  0  0
 53 99  1  0  0  0
 53100  1  0  0  0
M  END

>  <Chemical Name>
beta-NFA conjugate 3

>  <PubChem CID>
44347299

>  <Formula>
C35H47N5O12S

>  <Molecular Weight>
761.844000

>  <IUPAC Name>
5-[[3-[1-[[(4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7-yl]amino]-4-methoxy-1,4-dioxobutan-2-yl]sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-2-amino-5-oxopentanoic acid

>  <XlogP>
-7.100

>  <Hydrogen Bond Donors>
8

>  <Hydrogen Bond Acceptors>
15

>  <Canonical SMILES>
COC(=O)CC(C(=O)NC1CCC2(C3CC4=C5C2(C1OC5=C(C=C4)O)CCN3CC6CC6)O)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N

>  <Isomeric SMILES>
COC(=O)CC(C(=O)N[C@@H]1CC[C@]2(C3CC4=C5[C@]2([C@H]1OC5=C(C=C4)O)CCN3CC6CC6)O)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N

>  <InChI Std. ID>
InChI=1S/C35H47N5O12S/c1-51-27(45)13-23(53-16-21(31(46)37-14-26(43)44)38-25(42)7-5-19(36)33(48)49)32(47)39-20-8-9-35(50)24-12-18-4-6-22(41)29-28(18)34(35,30(20)52-29)10-11-40(24)15-17-2-3-17/h4,6,17,19-21,23-24,30,41,50H,2-3,5,7-16,36H2,1H3,(H,37,46)(H,38,42)(H,39,47)(H,43,44)(H,48,49)/t19?,20-,21?,23?,24?,30+,34+,35-/m1/s1

>  <InChI Key>
CMXFDERRQSFBJM-HIHBSZIXSA-N

